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BioLiP

PDB CCD ID: BFT
Number of entries in BioLiP: 0
Chemical formula: C19 H25 N4 O6 P S
InChI: InChI=1S/C19H25N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12-13,17H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)/t13-,17+/m0/s1
InChIKey: ZVFWYYRSRJTRQB-SUMWQHHRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1ncc(c(n1)N)CN(C=O)C(C)C(CCOP(=O)(O)O)SC(=O)c2ccccc2
ACDLabs 10.04O=P(O)(O)OCCC(SC(=O)c1ccccc1)C(N(C=O)Cc2cnc(nc2N)C)C
CACTVS 3.341C[CH]([CH](CCO[P](O)(O)=O)SC(=O)c1ccccc1)N(Cc2cnc(C)nc2N)C=O
CACTVS 3.341C[C@@H]([C@@H](CCO[P](O)(O)=O)SC(=O)c1ccccc1)N(Cc2cnc(C)nc2N)C=O
Name:S-BENZOYLTHIAMINE O-MONOPHOSPHATE;
BENFOTIAMINE
ZINC: ZINC000038792239
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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